Phytochemicals and Molecular Docking: A Futuristic Approach for Drug Discovery
Atul Kaushik, Jeevan Jyoti Kaushik, Nand Lal · Trends in Pharmacology and Toxicology · 2025
The increasing prevalence of drug resistance and adverse effects associated with synthetic drugs has intensified the search for novel therapeutic agents from natural sources.Phytochemicals, bioactive compounds derived from plants, have gained renewed interest due to their diverse chemical structures and broad-spectrum pharmacological activities.Current researchers integrate traditional ethnobotanical knowledge with advanced computational techniques, particularly molecular docking, to expedite the drug discovery process.Molecular docking enables the prediction of interactions between phytochemicals and biological targets, streamlining the identification of potential drug candidates.Recent studies have successfully applied molecular docking to identify promising anti-cancer, anti-microbial, and anti-inflammatory agents from plants.Furthermore, docking combined with molecular dynamics simulations and in silico ADME (Absorption, Distribution, Metabolism, and Excretion) studies has improved the reliability of these findings.The application of artificial intelligence and machine learning in docking is also enhancing accuracy and predictive power.This review explores the synergy between phytochemicals and molecular docking, highlighting current research trends and emerging challenges.By bridging traditional plant-based therapeutics with modern computational tools, this approach offers a promising pathway for developing effective, safe, and affordable drugs to address global health challenges.